71313070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24 2 25 2 26 2 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 2 9 6 19 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -3.3188 1.2226 2.3449 0.098 3.4569 -2.3521 -2.3674 -2.9681 -0.956 -2.3041 2.3408 4.8033 -3.3879 -1.9078 -1.7946 -3.9963 -2.9766 -2.3872 -0.8718 -2.6931 -2.3786 -1.2589 3.3249 4.8188 5.2215 5.3927 0.9863 -0.0871 -0.1577 -0.2618 0.119 -0.466 -0.5169 -1.7362 -0.2936 2.2673 -0.0527 0.1994 -0.4973 -1.45 0.2875 -1.8883 -1.7174 -2.619 -0.2086 3.238 2.247 2.2252 0.1945 0.0958 1.1673 -0.5988 0.5842 0.6652 -1.3451 -0.1523 0.6702 0.0247 -1.5036 0.6127 0.5966 -0.1824 -0.1224 0.1523 -1.9036 -1.8543 -1.9753 0.2648 1.7093 0.3192 1.6972 0.1413 -1.2716 0.1302 1.6741 -0.9351 0.4389 0.6098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044026AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 19.9946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17989488549943319958 12932764 1 17775562048346657922 13024252 1 11818991877541848379 13296908 3 17703799102039736878 14144814 61 15936404542187506682 18186145 218 17822010917520744004 200 152 17676481796099158491 20112054 60 18409167718490812011 20279233 1 17275108318620603550 20645477 56 18341898454853464673 20645477 70 16845018888145344966 22959321 105 17131827698714813228 2306618 200 17313375721709455965 23380061 127 18334293184210330115 23402539 116 18411410739971833599 23557571 272 18202007624579218768 3248919 1 18187085052740571814 4175511 318 17847058865811268989 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.1 7.9 1.49 1.08 9.74 0.57 -0.36 0.67 0.68 -2.17 0.09 -0.28 -0.15 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 418.289 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 148.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 111 97 23 61 119 118 98 41 11 57 103 50 123 93 120 18 80 85 4 125 126 105 5 108 59 37 25 107 75 74 115 15 109 127 43 117 91 47 113 46 35 48 77 69 52 122 121 67 53 73 78 64 14 56 88 2 99 110 17 79 86 55 39 106 54 102 96 20 70 100 63 6 89 95 19 68 124 12 90 42 13 94 49 27 40 38 84 24 104 62 3 112 29 83 21 22 72 71 10 36 51 92 60 82 87 101 8 65 28 34 44 76 31 32 114 116 9 45 7 66 30 81 16 33 26 58 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 12 1 -0.46 10 0.23 11 0.78 12 0.3 19 0.06 2 -0.09 23 0.37 3 -0.57 4 -0.51 5 -0.73 6 0.29 9 0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 7 8 hydrophobe 12 0 0 0 1 1 0 3 1 2